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- ChemComp-N1D: 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: N1D
NameName: 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one

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Chemical information

Composition
Formula: C22H25N3O6S2 / Number of atoms: 58 / Formula weight: 491.58 / Formal charge: 0
Others

4uiz

Type: non-polymer / PDB classification: HETAIN / Three letter code: N1D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UIZ
History
Create componentApr 3, 2015
Initial releaseApr 22, 2015
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)N4CCN(CC4)[S](C)(=O)=O
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)C)C1=O)c4ccc(c(c4)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)N4CCN(CC4)[S](C)(=O)=O
OpenEye OEToolkits 1.7.6CN1C=C(c2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)C)C1=O)c4ccc(c(c4)OC)OC

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InChI

InChI 1.03InChI=1S/C22H25N3O6S2/c1-23-13-16(14-5-6-17(30-2)18(11-14)31-3)20-15(21(23)26)12-19(32-20)22(27)24-7-9-25(10-8-24)33(4,28)29/h5-6,11-13H,7-10H2,1-4H3

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InChIKey

InChI 1.03BEIFGZXXCPXAAY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one

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PDB entries

Showing all 2 items

PDB-4uit:
BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-2-(4- methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one

PDB-4uiz:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one

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